1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea

C10H11F3N2OS — CID 888433

IUPAC1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESCCNC(=S)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C10H11F3N2OS/c1-2-14-9(17)15-7-3-5-8(6-4-7)16-10(11,12)13/h3-6H,2H2,1H3,(H2,14,15,17)
InChIKeyYRUQQTOSETWSHS-UHFFFAOYSA-N
MW264.27 g/mol
LogP2.89
Rot. Bonds3

About 1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea

1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea (PubChem CID 888433) has the molecular formula C10H11F3N2OS and a molecular weight of 264.27 g/mol. Its IUPAC name is 1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea
PubChem CID888433
Molecular FormulaC10H11F3N2OS
Molecular Weight264.27 g/mol
Exact Mass264.05
IUPAC Name1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESCCNC(=S)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C10H11F3N2OS/c1-2-14-9(17)15-7-3-5-8(6-4-7)16-10(11,12)13/h3-6H,2H2,1H3,(H2,14,15,17)
InChIKeyYRUQQTOSETWSHS-UHFFFAOYSA-N
XLogP2.89
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea (CID 888433) is 1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea is CCNC(=S)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is YRUQQTOSETWSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2OS/c1-2-14-9(17)15-7-3-5-8(6-4-7)16-10(11,12)13/h3-6H,2H2,1H3,(H2,14,15,17).
What are the key properties of 1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea?
1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 264.27 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 888433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).